ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid

C16H21NO4S — CID 163232972

IUPACethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
SMILESCC.CC(C)C(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C14H15NO4S.C2H6/c1-9(2)14(16)15-13-5-3-4-10-8-11(20(17,18)19)6-7-12(10)13;1-2/h3-9H,1-2H3,(H,15,16)(H,17,18,19);1-2H3
InChIKeyXFCOBAYMCBDDGR-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.71
Rot. Bonds3

About ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid

ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid (PubChem CID 163232972) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Nameethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
PubChem CID163232972
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
SMILESCC.CC(C)C(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C14H15NO4S.C2H6/c1-9(2)14(16)15-13-5-3-4-10-8-11(20(17,18)19)6-7-12(10)13;1-2/h3-9H,1-2H3,(H,15,16)(H,17,18,19);1-2H3
InChIKeyXFCOBAYMCBDDGR-UHFFFAOYSA-N
XLogP3.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(6-hydroxynaphthalen-1-yl)-2-methylpropanamide
CID 170421531
2-methyl-N-(6-nitronaphthalen-1-yl)propanamide
CID 163232974
3-methyl-8-(2-methylpropanoylamino)naphthalene-1-sulfonic acid
CID 170421489
5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031689
5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698
5-methylsulfanylnaphthalene-2-sulfonic acid
CID 6611028
8-[(6-sulfonaphthalen-1-yl)methyl]naphthalene-2-sulfonic acid
CID 22833442
5-(methylcarbamoyl)naphthalene-2-sulfonic acid
CID 163232980
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031705
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid
CID 168511862
5-hexylnaphthalene-2-sulfonic acid
CID 101315022

Frequently Asked Questions

What is the IUPAC name of ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid?
The IUPAC name of ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid (CID 163232972) is ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid.
What is the SMILES notation for ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid?
The canonical SMILES for ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid is CC.CC(C)C(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid?
The InChIKey is XFCOBAYMCBDDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S.C2H6/c1-9(2)14(16)15-13-5-3-4-10-8-11(20(17,18)19)6-7-12(10)13;1-2/h3-9H,1-2H3,(H,15,16)(H,17,18,19);1-2H3.
What are the key properties of ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid?
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid has a molecular weight of 323.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 163232972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).